[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

C22H23N2O6+ — CID 59705464

IUPAC[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)O[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N2O6/c1-4-19(25)28-15-22(3,16-29-20(26)5-2)23-21(27)30-24-13-11-18(12-14-24)17-9-7-6-8-10-17/h4-14H,1-2,15-16H2,3H3/p+1
InChIKeyVNWCVDZDHSYYHD-UHFFFAOYSA-O
MW411.43 g/mol
LogP2.00
Rot. Bonds9

About [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 59705464) has the molecular formula C22H23N2O6+ and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID59705464
Molecular FormulaC22H23N2O6+
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)O[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N2O6/c1-4-19(25)28-15-22(3,16-29-20(26)5-2)23-21(27)30-24-13-11-18(12-14-24)17-9-7-6-8-10-17/h4-14H,1-2,15-16H2,3H3/p+1
InChIKeyVNWCVDZDHSYYHD-UHFFFAOYSA-O
XLogP2.00
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 159512630
[2-methyl-2-[[4-(methylamino)phenyl]methoxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 166497925
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930181
2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
CID 164789043
[2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 59460234
[3-[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxy-2-[[3-[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxy-2,2-bis[[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxymethyl]propoxy]methyl]-2-[[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxymethyl]propyl] 2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoate
CID 59460239
[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930203
[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 145111837
[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 145133380
[2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 167087229
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 59705464) is [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)O[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is VNWCVDZDHSYYHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O6/c1-4-19(25)28-15-22(3,16-29-20(26)5-2)23-21(27)30-24-13-11-18(12-14-24)17-9-7-6-8-10-17/h4-14H,1-2,15-16H2,3H3/p+1.
What are the key properties of [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 411.43 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 59705464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).